2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine

C17H22N4O3S — CID 112896213

IUPAC2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine
SMILESCCOc1ccccc1Nc1ccnc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H22N4O3S/c1-3-24-15-7-5-4-6-14(15)19-16-8-10-18-17(20-16)21(2)13-9-11-25(22,23)12-13/h4-8,10,13H,3,9,11-12H2,1-2H3,(H,18,19,20)
InChIKeyWVYJLCWNQIAKAV-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.24
Rot. Bonds6

About 2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine

2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine (PubChem CID 112896213) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine
PubChem CID112896213
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine
SMILESCCOc1ccccc1Nc1ccnc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H22N4O3S/c1-3-24-15-7-5-4-6-14(15)19-16-8-10-18-17(20-16)21(2)13-9-11-25(22,23)12-13/h4-8,10,13H,3,9,11-12H2,1-2H3,(H,18,19,20)
InChIKeyWVYJLCWNQIAKAV-UHFFFAOYSA-N
XLogP2.24
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethoxyphenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112862118
4-N-(2,3-dichlorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896247
4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896204
4-N-(4-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896206
4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112883515
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-ethoxyphenyl)pyridine-4-carboxamide
CID 109173497
4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896200
methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoate
CID 112896229
4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896210
4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193805
2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112896192
4-N-(2-ethoxyphenyl)-2-N-ethyl-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112904861

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine (CID 112896213) is 2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine is CCOc1ccccc1Nc1ccnc(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is WVYJLCWNQIAKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-3-24-15-7-5-4-6-14(15)19-16-8-10-18-17(20-16)21(2)13-9-11-25(22,23)12-13/h4-8,10,13H,3,9,11-12H2,1-2H3,(H,18,19,20).
What are the key properties of 2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine?
2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 362.46 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112896213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).